Figure 1.

Classical molecular dynamics (MD) of a Ag⁺-paired 5′-C₂-3′ parallel duplex in explicit water. (a) Typical snapshot at 100 ns with the two stabilizing O–H bonds or interplanar H-bonds (dashed, red lines) and (b) atomic numbering; Ag atoms are in pink. (c, d) Dynamics characterization; (c) Ag–Ag distance distribution from five trajectories with 100 ns time each and (d) O–H distance as a function of time in the last 50 ns of one trajectory (2.2 Å cutoff bond distance used to calculate residence time is indicated by a dashed black line).